Atomic coordinates outside unit cell causes too big supercell
Summary:
When having atoms outside the unitcell (shifted by a lattice vector) one will find an incorrect auxiliary unit cell.
Code version:
4.1 and beyond
Steps to reproduce:
%block kgridMonkhorstPack
2 0 0 0.0
0 2 0 0.0
0 0 1 0.0
%endblock kgridMonkhorstPack
LatticeConstant 1. Bohr
%block LatticeVectors
10. 0. 0.
0. 10. 0.
0. 0. 10.
%endblock LatticeVectors
AtomicCoordinatesFormat Bohr
%block AtomicCoordinatesAndAtomicSpecies
1.2 1.6 1. 2 O
2.6 2.8 1. 1 H
2.0 -0.9 1. 1 H
105. 105. 105. 1 H
%endblock AtomicCoordinatesAndAtomicSpecies
Expected behavior
Offsets in integer counts of lattice vectors should be irrelevant in the auxiliary supercell size.